3-oxo-2-phenylbutanenitrile

• ChemBase ID: 52245
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(ccccc1)C(C#N)C(=O)C
• Canonical SMILES: N#CC(c1ccccc1)C(=O)C
• InChI: InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
• InChIKey: KHNWFTMUBKJWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-phenylbutanenitrile
• IUPAC Traditional name: benzeneacetonitrile, α-acetyl-
• Synonyms: 2-Oxo-1-phenylpropyl cyanide; alpha-Acetylphenylacetonitrile; α-Acetylphenylacetonitrile; 2-Phenylacetoacetonitrile; α-Acetyl-benzeneacetonitrile; 3-Oxo-2-phenylbutanenitrile; 1-Cyano-1-phenylpropan-2-one; NSC 25183; NSC 55206; α-Acetylphenylacetonitrile; 2-Phenylacetoacetonitrile; α-Acetylphenylacetonitrile; 2-苯基乙酰基乙腈; α-乙酰基苯乙腈

Database IDs

• CAS Number: 4468-48-8
• EC Number: 224-737-4
• MDL Number: MFCD00001867
• PubChem SID: 162057008; 24851452
• PubChem CID: 20547

CALCULATED PROPERTIES

• Acid pKa: 12.534302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7332473
• LogD (pH = 7.4): 1.7332442
• Log P: 1.7332474
• Molar Refractivity: 46.1877 cm^3
• Polarizability: 17.602734 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Solid
• Melting Point: 87-89°C; 88-90°C; 92-94 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• RTECS: AL7708000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH(COCH3)CN